2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol

C9H22O6 — CID 162004448

IUPAC2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
SMILESCC(C)C(O)(O)O.CC(O)(CO)CCO
InChIInChI=1S/C5H12O3.C4H10O3/c1-5(8,4-7)2-3-6;1-3(2)4(5,6)7/h6-8H,2-4H2,1H3;3,5-7H,1-2H3
InChIKeyYSQIEFOXLRWBKK-UHFFFAOYSA-N
MW226.27 g/mol
LogP-1.61
Rot. Bonds4

About 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol

2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol (PubChem CID 162004448) has the molecular formula C9H22O6 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol.

Molecular Properties

Compound Name2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
PubChem CID162004448
Molecular FormulaC9H22O6
Molecular Weight226.27 g/mol
Exact Mass226.14
IUPAC Name2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol
SMILESCC(C)C(O)(O)O.CC(O)(CO)CCO
InChIInChI=1S/C5H12O3.C4H10O3/c1-5(8,4-7)2-3-6;1-3(2)4(5,6)7/h6-8H,2-4H2,1H3;3,5-7H,1-2H3
InChIKeyYSQIEFOXLRWBKK-UHFFFAOYSA-N
XLogP-1.61
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.27
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 54159486
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CID 87233206
3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
CID 175377190
7,7-bis(2-hydroxyethyl)-3-methyldecane-1,3,5,9-tetrol
CID 57251180
(3R)-3,5-dimethylhex-5-ene-1,3-diol
CID 14831815
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
(3R)-3,6-dimethylhept-5-ene-1,3-diol
CID 154719567
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
3,3-dimethylpentane-1,4-diol
CID 12931500

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol?
The IUPAC name of 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol (CID 162004448) is 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol.
What is the SMILES notation for 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol?
The canonical SMILES for 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol is CC(C)C(O)(O)O.CC(O)(CO)CCO.
What is the InChIKey of 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol?
The InChIKey is YSQIEFOXLRWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.C4H10O3/c1-5(8,4-7)2-3-6;1-3(2)4(5,6)7/h6-8H,2-4H2,1H3;3,5-7H,1-2H3.
What are the key properties of 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol?
2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol has a molecular weight of 226.27 g/mol, XLogP of -1.61, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,2,4-triol;2-methylpropane-1,1,1-triol is sourced from PubChem (CID 162004448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).